CID 261166

Lignan

Structural Information

Molecular Formula
C25H30O8
SMILES
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
InChI
InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3
InChIKey
PEIBIXYUYBVLDS-UHFFFAOYSA-N
Compound name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8133
References

18217
Patents

458.19406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.201336 206.2
[M+Na]+ 481.183278 214.0
[M-H]- 457.186784 214.1
[M+NH4]+ 476.227883 216.5
[M+K]+ 497.157218 213.4
[M+H-H2O]+ 441.191320 196.9
[M+HCOO]- 503.192261 223.9
[M+CH3COO]- 517.207911 240.1
[M+Na-2H]- 479.168726 203.3
[M]+ 458.19351142 217.8
[M]- 458.19460858 217.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe